3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H17N7O7 — CID 17084720

About 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084720) has the molecular formula C20H17N7O7 and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084720
• Molecular Formula: C20H17N7O7
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cc3ccccc3oc2=O)n1
• InChI: InChI=1S/C20H17N7O7/c1-11-8-16(27(31)32)24-26(11)10-15-23-19(34-25-15)18(29)22-7-6-21-17(28)13-9-12-4-2-3-5-14(12)33-20(13)30/h2-5,8-9H,6-7,10H2,1H3,(H,21,28)(H,22,29)
• InChIKey: CWYFNDORYYQYTE-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 188.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084720) is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cc3ccccc3oc2=O)n1.

What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is CWYFNDORYYQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O7/c1-11-8-16(27(31)32)24-26(11)10-15-23-19(34-25-15)18(29)22-7-6-21-17(28)13-9-12-4-2-3-5-14(12)33-20(13)30/h2-5,8-9H,6-7,10H2,1H3,(H,21,28)(H,22,29).

What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).